[(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea

C11H19N3O3 — CID 177427437

IUPAC[(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea
SMILESC/C(CC[C@@H]1CC(=O)OC1(C)C)=N\NC(N)=O
InChIInChI=1S/C11H19N3O3/c1-7(13-14-10(12)16)4-5-8-6-9(15)17-11(8,2)3/h8H,4-6H2,1-3H3,(H3,12,14,16)/b13-7+/t8-/m1/s1
InChIKeyHBBZTNDXYIEDLA-OREIZAMCSA-N
MW241.29 g/mol
LogP1.15
Rot. Bonds4

About [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea

[(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea (PubChem CID 177427437) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea.

Molecular Properties

Compound Name[(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea
PubChem CID177427437
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name[(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea
SMILESC/C(CC[C@@H]1CC(=O)OC1(C)C)=N\NC(N)=O
InChIInChI=1S/C11H19N3O3/c1-7(13-14-10(12)16)4-5-8-6-9(15)17-11(8,2)3/h8H,4-6H2,1-3H3,(H3,12,14,16)/b13-7+/t8-/m1/s1
InChIKeyHBBZTNDXYIEDLA-OREIZAMCSA-N
XLogP1.15
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea?
The IUPAC name of [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea (CID 177427437) is [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea.
What is the SMILES notation for [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea?
The canonical SMILES for [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea is C/C(CC[C@@H]1CC(=O)OC1(C)C)=N\NC(N)=O.
What is the InChIKey of [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea?
The InChIKey is HBBZTNDXYIEDLA-OREIZAMCSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-7(13-14-10(12)16)4-5-8-6-9(15)17-11(8,2)3/h8H,4-6H2,1-3H3,(H3,12,14,16)/b13-7+/t8-/m1/s1.
What are the key properties of [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea?
[(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea has a molecular weight of 241.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]butan-2-ylideneamino]urea is sourced from PubChem (CID 177427437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).